Electronic structure, hyperfine interactions and disordering effects in iron nitride Fe4N

Details Electronic structure, hyperfine interactions and disordering effects in iron nitride Fe4N Electronic structure, hyperfine interactions and disordering effects in iron nitride Fe4N

2000-08-15

arxiv.org/abs/cond-mat/0008214v1

Computational Materials Science 22 (2001) 99-105

Physics

Condensed Matter

Materials Science

8 pages, 2 figures, LaTeX, submitted to Comp. Mat. Sci

Scientific paper

Iron nitride Fe4N is studied by full-potential LAPW method. Structure parameters, electronic and magnetic properties as well as hyperfine interaction parameters are obtained. We observe perfect agreement with experimental results. Hypothetical Fe4N structure was also calculated to study the influence of disordering effects on parameters of Moessbauer spectra. We performed detailed analysis of EFG formation on Fe nuclei including magnetization effects. We show that the formation of N-Fe-N local configuration is energetically favourable in nitrogen austenites.

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